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题名: Density functional theory study of chemical composition influence on the acidity of H-MCM-22 zeolite
作者: Wang, Y;  Yang, G;  Zhou, DH;  Bao, XH
刊名: JOURNAL OF PHYSICAL CHEMISTRY B
发表日期: 2004-11-25
DOI: 10.1021/jp049384w
卷: 108, 期:47, 页:18228-18233
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical
研究领域[WOS]: Chemistry
英文摘要: In this work, the influence of the chemical composition (species and number of trivalent substitution atoms) on the acidity of the isomorphously substituted MCM-22 zeolite was investigated in detail by density functional theory. By calculating the proton affinity and NH3 adsorption energy, it was found that the acidity of the MCM-22 zeolite decreased with increasing number of trivalent substitution atoms introduced into the zeolite framework. Moreover, the acidity of the substituted MCM-22 increased in the sequence of B-MCM-22 < Fe-MCM-22 < Al-MCM-22, independent of the number of trivalent substitution atoms. The calculation results also showed that when Fe or B elements were incorporated into the framework of the aluminosilicate MCM-22 zeolite, the proton affinity of MCM-22 zeolite decreased in the order of B-MCM-22 > [Al,B]-MCM-22 > Fe-MCM-22 > [Al,Fe]-MCM-22 > Al-MCM-22. All these results were in good agreement with the experimental results.
关键词[WOS]: ISOMORPHOUSLY SUBSTITUTED ZSM-5 ;  PROTON AFFINITY DIFFERENCES ;  MCM-22 ZEOLITE ;  AB-INITIO ;  SURFACE-ACIDITY ;  BETA-ZEOLITE ;  SI/AL RATIO ;  AL ;  STRENGTH ;  SITES
语种: 英语
WOS记录号: WOS:000225227700019
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/139359
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Catalysis, Dalian 116023, Peoples R China
2.Liaoning Normal Univ, Dept Chem, Dalian 116029, Peoples R China

Recommended Citation:
Wang, Y,Yang, G,Zhou, DH,et al. Density functional theory study of chemical composition influence on the acidity of H-MCM-22 zeolite[J]. JOURNAL OF PHYSICAL CHEMISTRY B,2004,108(47):18228-18233.
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